Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined ExperimentalComputational Approach
Abstract
A combined experimental-computational approach was used to study the self-organization of 1-methylnaphthalene deposited on the surface of artificial snow grains. Fluorescence spectroscopy, in combination with MD simulations, DFT and CC2 calculations provided evidence for the occurrence of ground- and excited-state complexes.
The formation of excimers is favored at higher surface loadings, albeit still being below monolayer coverage. The calculations of excited states of monomer and associated moieties suggested that a parallel-displaced arrangement is responsible for the excimer emission observed experimentally, although some other associations, such as T-shape structures, which do not provide excimer emission, can still be relatively abundant. 1MN molecules, deposited on the ice surface covered by a relatively flexible quasi liquid layer at 238 K, are then assumed to be capable of dynamic motion resulting in the formation of energetically preferred associates.